GENERAL INFO

Title: /Cu/BS1/NHC_CF3 B2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68877
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C11H10BCuF6N2O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1581.79881967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7952 -2.5190 -8.9933 12.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0694 -127.9200 -114.3119 11.4704 52.2737 12.7189

JOB |

Energies

Energy Value Units
SCF Done: -1581.79881967 Eh
Zero-point correction 0.221535 Eh
Thermal correction to Energy 0.244747 Eh
Thermal correction to Enthalpy 0.245691 Eh
Thermal correction to Gibbs Free Energy 0.165221 Eh
Sum of electronic and zero-point Energies -1581.577285 Eh
Sum of electronic and thermal Energies -1581.554073 Eh
Sum of electronic and thermal Enthalpies -1581.553128 Eh
Sum of electronic and thermal Free Energies -1581.633598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7952 -2.5190 -8.9933 12.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0694 -127.9200 -114.3119 11.4705 52.2737 12.7189

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